N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide

C24H24FN3O3S — CID 90947373

IUPACN-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide
SMILESCc1ccc(N(CC(=O)Nc2ccc(-c3cocn3)cc2)C(=O)C2CCSCC2)c(F)c1
InChIInChI=1S/C24H24FN3O3S/c1-16-2-7-22(20(25)12-16)28(24(30)18-8-10-32-11-9-18)13-23(29)27-19-5-3-17(4-6-19)21-14-31-15-26-21/h2-7,12,14-15,18H,8-11,13H2,1H3,(H,27,29)
InChIKeyHFXWNZSJAXVADA-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.90
Rot. Bonds6

About N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide

N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide (PubChem CID 90947373) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide
PubChem CID90947373
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC NameN-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide
SMILESCc1ccc(N(CC(=O)Nc2ccc(-c3cocn3)cc2)C(=O)C2CCSCC2)c(F)c1
InChIInChI=1S/C24H24FN3O3S/c1-16-2-7-22(20(25)12-16)28(24(30)18-8-10-32-11-9-18)13-23(29)27-19-5-3-17(4-6-19)21-14-31-15-26-21/h2-7,12,14-15,18H,8-11,13H2,1H3,(H,27,29)
InChIKeyHFXWNZSJAXVADA-UHFFFAOYSA-N
XLogP4.90
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide?
The IUPAC name of N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide (CID 90947373) is N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide.
What is the SMILES notation for N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide?
The canonical SMILES for N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide is Cc1ccc(N(CC(=O)Nc2ccc(-c3cocn3)cc2)C(=O)C2CCSCC2)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide?
The InChIKey is HFXWNZSJAXVADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-16-2-7-22(20(25)12-16)28(24(30)18-8-10-32-11-9-18)13-23(29)27-19-5-3-17(4-6-19)21-14-31-15-26-21/h2-7,12,14-15,18H,8-11,13H2,1H3,(H,27,29).
What are the key properties of N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide?
N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylphenyl)-N-[2-[4-(1,3-oxazol-4-yl)anilino]-2-oxoethyl]thiane-4-carboxamide is sourced from PubChem (CID 90947373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).